nanotechnology; transport ; nanoribbons; ab initio simulations; 1D nanostructures; defects
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Leopold Talirz Prashant Shinde Daniele Passerone and Carlo Antonio Pignedoli, Synthesis of Atomically Precise Graphene Based Nanostructures: a Simulation Point of View, in Joachim Christian (ed.), Springer, xx, xx.
In the field of graphene-based nanomaterials, the research in our laboratory is evolving according to the long-term perspective of “simulation aided synthesis”: the ability of bringing molecule-specific knowledge into predictive tools to support or discard specific synthetic routes. To this aim we have obtained fundamental results in understanding the diffusion mechanism of molecular precursors at the surface of nobel metals, characterizing substrate mediated polymerization reactions and describing substrate effects on the electronic properties of adsorbates.In the present proposal we focus on computing spectroscopic fingerprints, for graphene based nanomaterials, that can be used directly to interpret experiments. To this aim we are not interested to compute only the intrinsic properties of the (isolated) nanomaterial, but its properties as observed on the metallic substrate, where the material is produced thus, one goal of the present project will be to include substrate effects in the computational schemes usually employed for the calculation of neutral or charged excitations of a system.A initial workpakage will be dedicated to development of the new computational tools in collaboration with experts from the S3-CNR center in Modena, Italy. The remaining part of the project will be dedicated to applications to real systems whose synthesis is feasible and foreseen at Empa.Among the systems that we plan to investigate we consider:porphyrine-containing graphene nanoribbons; to this aim the synthesis of possible molecular precursors suited for the bottom-up fabrication are already subject of investigation in our laboratory. Porphyrins are interesting because of their highly flexible chemistry at the center, providing multifunctional doping sites inside the nanoribbon.zigzag like graphene nanoribbons: different molecular precursors that should allow to fabricate ribbons with edge properties comparable to the properties of ideal zigzag graphene nanoribbons were identified in our laboratory. The question is what can we expect from experiments conducted on a metallic substrate for the measurement of scanning tunneling spectra, optical properties and band structure?A final objective will be investigation of the Diels-Alder reaction that recently attracted particular attention in the context of the bottom-up synthesis of carbon nanotubes (CNTs). We will study the Diels-Alder reaction in a planar system that is more suited to scanning probe investigations. One candidate is the hexabenzocoronene (HBC) molecule, whose armchair-like edge would be transformed into a zigzag-like edge via repeated Diels-Alder cycloaddition.